butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate

C19H30N2O4 — CID 91309503

IUPACbutyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1
InChIInChI=1S/C19H30N2O4/c1-2-3-12-25-19(24)21-16(13-14-8-5-4-6-9-14)18(23)17(22)15-10-7-11-20-15/h4-6,8-9,15-18,20,22-23H,2-3,7,10-13H2,1H3,(H,21,24)/t15-,16-,17-,18-/m0/s1
InChIKeySKQJQKYKWSTILD-XSLAGTTESA-N
MW350.46 g/mol
LogP1.60
Rot. Bonds9

About butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate

butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate (PubChem CID 91309503) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate
PubChem CID91309503
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Namebutyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1
InChIInChI=1S/C19H30N2O4/c1-2-3-12-25-19(24)21-16(13-14-8-5-4-6-9-14)18(23)17(22)15-10-7-11-20-15/h4-6,8-9,15-18,20,22-23H,2-3,7,10-13H2,1H3,(H,21,24)/t15-,16-,17-,18-/m0/s1
InChIKeySKQJQKYKWSTILD-XSLAGTTESA-N
XLogP1.60
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
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CID 70075608
(1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol
CID 58964092
benzyl N-(1-piperidin-2-ylethyl)carbamate
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butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
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butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875176
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
methyl (2R)-3-phenyl-2-[(2R)-piperidin-2-yl]propanoate
CID 10490732
ethyl N-(3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 91156636
ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 57086761
methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 70062434
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate?
The IUPAC name of butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate (CID 91309503) is butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate is CCCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1.
What is the InChIKey of butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate?
The InChIKey is SKQJQKYKWSTILD-XSLAGTTESA-N. The full InChI is InChI=1S/C19H30N2O4/c1-2-3-12-25-19(24)21-16(13-14-8-5-4-6-9-14)18(23)17(22)15-10-7-11-20-15/h4-6,8-9,15-18,20,22-23H,2-3,7,10-13H2,1H3,(H,21,24)/t15-,16-,17-,18-/m0/s1.
What are the key properties of butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate?
butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 1.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 91309503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).